Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-3.048 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.030 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density2.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa8Al6Si6SO28 + CaAl2(SiO4)2 + CaSO4 |
Band Gap3.782 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 201.3 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 259.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 173.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 289.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 116.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 289.8 |
GaAs (mp-2534) | <1 0 0> | <1 -1 0> | 164.1 |
KCl (mp-23193) | <1 0 0> | <1 -1 0> | 164.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 116.0 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 289.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 289.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 289.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 173.9 |
ZnSe (mp-1190) | <1 0 0> | <1 -1 0> | 164.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 289.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 289.8 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 259.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 173.9 |
LiNbO3 (mp-3731) | <1 1 1> | <1 1 1> | 129.5 |
Al (mp-134) | <1 0 0> | <1 -1 0> | 164.1 |
BN (mp-984) | <0 0 1> | <1 -1 0> | 164.1 |
BN (mp-984) | <1 1 0> | <0 1 0> | 100.3 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 1> | 231.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 289.8 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 289.8 |
SiC (mp-7631) | <1 1 0> | <0 1 1> | 231.6 |
MgO (mp-1265) | <1 0 0> | <1 -1 0> | 164.1 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 231.8 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 116.0 |
C (mp-66) | <1 1 0> | <0 1 0> | 200.7 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 1> | 231.6 |
LiTaO3 (mp-3666) | <1 1 1> | <1 1 1> | 129.5 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 116.0 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 289.8 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 173.9 |
GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 289.8 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 232.1 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 100.3 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 173.9 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 173.9 |
TbScO3 (mp-31119) | <1 1 1> | <0 0 1> | 289.8 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 173.9 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 173.9 |
NdGaO3 (mp-3196) | <1 1 1> | <0 0 1> | 289.8 |
Si (mp-149) | <1 1 0> | <0 0 1> | 173.9 |
C (mp-48) | <1 1 0> | <0 1 0> | 100.3 |
NaCl (mp-22862) | <1 0 0> | <1 -1 0> | 164.1 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 173.9 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 289.8 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 231.8 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sb6S2O15 (mp-27229) | 0.6964 | 0.000 | 3 |
Li2Cr2O7 (mp-772666) | 0.7345 | 0.077 | 3 |
Hg9(PO4)4 (mp-542054) | 0.7300 | 0.014 | 3 |
Cr2(Bi2O5)3 (mp-542196) | 0.6549 | 0.000 | 3 |
CrPb5O8 (mp-705034) | 0.6826 | 0.015 | 3 |
LiSnPO4 (mp-26725) | 0.6943 | 0.031 | 4 |
BiP(PbO2)4 (mp-581609) | 0.6430 | 0.001 | 4 |
Ca4Al6SO16 (mp-662566) | 0.6211 | 0.005 | 4 |
Ca4Al6SO16 (mp-1019575) | 0.6493 | 0.000 | 4 |
Sr4Al6SO16 (mp-14161) | 0.5610 | 0.005 | 4 |
Na4Al3Si3ClO16 (mp-720111) | 0.7109 | 0.060 | 5 |
LiBeH5(NF2)2 (mp-721303) | 0.7179 | 0.087 | 5 |
Na4Al3Si3HO13 (mp-39140) | 0.6647 | 0.000 | 5 |
LiH4SNO4 (mp-740717) | 0.7082 | 0.004 | 5 |
BePH4NO4 (mp-24473) | 0.6753 | 0.000 | 5 |
Na4Al3Si3B(HO3)4 (mp-694981) | 0.6787 | 0.000 | 6 |
LiPH4NO3F (mp-720554) | 0.7253 | 0.015 | 6 |
ZnGaP2H4NO8 (mp-721013) | 0.6264 | 0.009 | 6 |
KP2H8SN7O2 (mp-707368) | 0.7270 | 0.071 | 6 |
RbLiH4S2(NO3)2 (mp-699447) | 0.7023 | 0.053 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Ca_sv Al Si S O |
Final Energy/Atom-6.9328 eV |
Corrected Energy-398.1704 eV
-398.1704 eV = -374.3702 eV (uncorrected energy) - 23.8002 eV (MP Anion Correction)
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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)